Aeruginazole DA1304
| Internal ID | 6aae894f-8128-49f4-ae37-0a8e8fb4a5f1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-[(4S,11S,14R,27R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-27-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H72N14O13S3/c1-5-33(4)51-61-74-46(31-91-61)58(88)70-41(20-32(2)3)59-73-45(30-90-59)57(87)69-39(23-36-16-18-37(77)19-17-36)55(85)71-42(24-47(62)78)60-72-44(29-89-60)53(83)64-25-48(79)63-26-49(80)67-43(28-76)52(82)65-27-50(81)66-38(21-34-12-8-6-9-13-34)54(84)68-40(56(86)75-51)22-35-14-10-7-11-15-35/h6-19,29-33,38-43,51,76-77H,5,20-28H2,1-4H3,(H2,62,78)(H,63,79)(H,64,83)(H,65,82)(H,66,81)(H,67,80)(H,68,84)(H,69,87)(H,70,88)(H,71,85)(H,75,86)/t33-,38-,39-,40-,41-,42+,43+,51-/m0/s1 |
| InChI Key | SGUAOSQPZLNEKR-YLKOPLLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H72N14O13S3 |
| Molecular Weight | 1305.50 g/mol |
| Exact Mass | 1304.45654193 g/mol |
| Topological Polar Surface Area (TPSA) | 498.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 13 |
| 2-[(4S,11S,14R,27R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-27-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide |
| 2-((4S,11S,14R,27R,33S,36S,39S)-33,36-dibenzyl-39-((2S)-butan-2-yl)-27-(hydroxymethyl)-11-((4-hydroxyphenyl)methyl)-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo(38.2.1.15,8.115,18)pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl)acetamide |
| RefChem:109878 |
| 2-((12Z,52Z,122Z,4S,8S,11R,21R,27S,30S,33S)-27,30-dibenzyl-33-((S)-sec-butyl)-8-(4-hydroxybenzyl)-21-(hydroxymethyl)-4-isobutyl-2,6,9,13,16,19,22,25,28,31-decaoxo-3,7,10,14,17,20,23,26,29,32-decaaza-1(4,2),5,12(2,4)-trithiazolacyclotritriacontaphane-11-yl)acetamide |
| CHEBI:227720 |
| DTXSID501334223 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9470 | 94.70% |
| Caco-2 | - | 0.8682 | 86.82% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4937 | 49.37% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8399 | 83.99% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9832 | 98.32% |
| P-glycoprotein inhibitior | + | 0.7433 | 74.33% |
| P-glycoprotein substrate | + | 0.8715 | 87.15% |
| CYP3A4 substrate | + | 0.6849 | 68.49% |
| CYP2C9 substrate | - | 0.5662 | 56.62% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.7382 | 73.82% |
| CYP2C9 inhibition | - | 0.8135 | 81.35% |
| CYP2C19 inhibition | - | 0.7012 | 70.12% |
| CYP2D6 inhibition | - | 0.8674 | 86.74% |
| CYP1A2 inhibition | - | 0.8460 | 84.60% |
| CYP2C8 inhibition | + | 0.8185 | 81.85% |
| CYP inhibitory promiscuity | - | 0.8473 | 84.73% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.5777 | 57.77% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7099 | 70.99% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8552 | 85.52% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8929 | 89.29% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5721 | 57.21% |
| Acute Oral Toxicity (c) | III | 0.5842 | 58.42% |
| Estrogen receptor binding | + | 0.6893 | 68.93% |
| Androgen receptor binding | + | 0.7804 | 78.04% |
| Thyroid receptor binding | + | 0.6655 | 66.55% |
| Glucocorticoid receptor binding | + | 0.6853 | 68.53% |
| Aromatase binding | + | 0.7197 | 71.97% |
| PPAR gamma | + | 0.7420 | 74.20% |
| Honey bee toxicity | - | 0.7637 | 76.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8978 | 89.78% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.63% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL4071 | P08311 | Cathepsin G | 95.26% | 94.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.61% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.57% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.08% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.71% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.10% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.24% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 90.38% | 87.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.28% | 93.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.51% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.16% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.04% | 90.08% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.94% | 89.44% |
| CHEMBL268 | P43235 | Cathepsin K | 86.74% | 96.85% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.17% | 89.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.84% | 93.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.62% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.41% | 98.75% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.31% | 80.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.52% | 82.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.24% | 95.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.07% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.92% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.11% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57328240 |
| LOTUS | LTS0234281 |
| wikiData | Q104203144 |